MMsINC Database Search


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MMsINC code: MMs01292006

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O(C)c1ccccc1NCCC#N

InChI:

InChI=1/C10H12N2O/c1-13-10-6-3-2-5-9(10)12-8-4-7-11/h2-3,5-6,12H,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5233 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.49101	SlogP: 2.02078	Reactive groups: 0

Topological Properties
Globularity: 0.0249818	Sterimol/B1: 2.37376	Sterimol/B2: 2.37819	Sterimol/B3: 2.57346
Sterimol/B4: 7.22253	Sterimol/L: 12.7145

Surface and Volume Properties
Accessible surface: 403.366	Positive charged surface: 283.369	Negative charged surface: 119.997	Volume: 184.625
Hydrophobic surface: 299.671	Hydrophilic surface: 103.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.